1-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 407227
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n(ccn2)Cc2ccccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H23N7/c1-2-5-17(6-3-1)15-26-11-8-23-20(26)16-27-12-9-24-21(27)19-13-18-14-22-7-4-10-28(18)25-19/h1-3,5-6,8-9,11-13,22H,4,7,10,14-16H2
• InChIKey: WKXTZQIQDILECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(1-benzylimidazol-2-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9857074
• LogD (pH = 7.4): 0.40030518
• Log P: 1.911036
• Molar Refractivity: 129.9681 cm^3
• Polarizability: 41.83695 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.26
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5